5-(1-Hydroxybutyl)-4-(2-hydroxybutyl)-2-methylcyclopent-2-en-1-one
| Internal ID | 36eb8a0b-dc54-4d6f-865f-66d947e3ad50 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | 5-(1-hydroxybutyl)-4-(2-hydroxybutyl)-2-methylcyclopent-2-en-1-one |
| SMILES (Canonical) | CCCC(C1C(C=C(C1=O)C)CC(CC)O)O |
| SMILES (Isomeric) | CCCC(C1C(C=C(C1=O)C)CC(CC)O)O |
| InChI | InChI=1S/C14H24O3/c1-4-6-12(16)13-10(8-11(15)5-2)7-9(3)14(13)17/h7,10-13,15-16H,4-6,8H2,1-3H3 |
| InChI Key | LPDQFFNVQREPBA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H24O3 |
| Molecular Weight | 240.34 g/mol |
| Exact Mass | 240.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.07 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.7962 | 79.62% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6413 | 64.13% |
| OATP2B1 inhibitior | - | 0.8488 | 84.88% |
| OATP1B1 inhibitior | + | 0.8939 | 89.39% |
| OATP1B3 inhibitior | + | 0.9625 | 96.25% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8390 | 83.90% |
| P-glycoprotein inhibitior | - | 0.9529 | 95.29% |
| P-glycoprotein substrate | - | 0.7434 | 74.34% |
| CYP3A4 substrate | - | 0.5768 | 57.68% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.8566 | 85.66% |
| CYP3A4 inhibition | - | 0.7394 | 73.94% |
| CYP2C9 inhibition | - | 0.8605 | 86.05% |
| CYP2C19 inhibition | - | 0.7584 | 75.84% |
| CYP2D6 inhibition | - | 0.8740 | 87.40% |
| CYP1A2 inhibition | - | 0.8315 | 83.15% |
| CYP2C8 inhibition | - | 0.9333 | 93.33% |
| CYP inhibitory promiscuity | - | 0.7634 | 76.34% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5883 | 58.83% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.9396 | 93.96% |
| Skin irritation | + | 0.4947 | 49.47% |
| Skin corrosion | - | 0.8858 | 88.58% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7464 | 74.64% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.5811 | 58.11% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.4878 | 48.78% |
| Acute Oral Toxicity (c) | III | 0.4608 | 46.08% |
| Estrogen receptor binding | - | 0.7074 | 70.74% |
| Androgen receptor binding | - | 0.5083 | 50.83% |
| Thyroid receptor binding | + | 0.6198 | 61.98% |
| Glucocorticoid receptor binding | + | 0.6821 | 68.21% |
| Aromatase binding | - | 0.9004 | 90.04% |
| PPAR gamma | - | 0.8043 | 80.43% |
| Honey bee toxicity | - | 0.9401 | 94.01% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9354 | 93.54% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.35% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.29% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.15% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.75% | 93.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.74% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.17% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.58% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 85357313 |
| LOTUS | LTS0123155 |
| wikiData | Q104171179 |